2-(3-fluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 397647
• 分子式: C18H14FN5O3
• 平均质量: 367.3338632
• 单一同位素质量: 367.10806755
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H14FN5O3/c19-13-3-1-4-14(7-13)26-11-16-23-15(10-27-16)18(25)21-8-12-9-22-24-6-2-5-20-17(12)24/h1-7,9-10H,8,11H2,(H,21,25)
• InChIKey: OPAKESQHRZVAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.017769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5621552
• LogD (pH = 7.4): 1.5621645
• Log P: 1.5621741
• 摩尔折射率: 103.3179 cm^3
• 极化性: 34.546875 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6